Navigation

HEAS Data Platform · Materials Science Database

Co2SnH7Os2

Alexandria ALEX

Alex-ID: agm006513367 · Space group: Imm2 (#44)

Basic Information

Formula
Co2SnH7Os2
Alex-ID
agm006513367
Elements
4
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
98.54
ų
Cell a
7.5800
Å
Cell b
7.5800
Å
Cell c
7.5800
Å
α angle
151.76
°
β angle
151.37
°
γ angle
40.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2SnH7Os2
Co
2.00 · 16.7%
Sn
1.00 · 8.3%
H
7.00 · 58.3%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2851
eV/atom
Formation energy
0.2302
eV/atom
Corrected total energy
-60.6257
eV
Raw total energy
-60.6257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
6.5831
Total magnetisation
3.3998
μB

Additional Information

Prototype ID

AB2C2D7_152_spg44

Decomposition

CoSn SnH6Os Os CoH

Computed at

2024-02-28 23:34:37.499870

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006513367).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006513367
data_agm006513367
_cell_length_a     7.58002
_cell_length_b     7.58002
_cell_length_c     7.58002
_cell_angle_alpha  151.75925
_cell_angle_beta   151.36934
_cell_angle_gamma  40.65082
_cell_volume       98.54184
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Co1 Co 0.79302 0.25054 0.54248 1.00000
  Co2 Co 0.29194 0.74946 0.54248 1.00000
  Sn1 Sn 0.42315 0.50000 0.92315 1.00000
  H1 H 0.66840 0.12919 0.53920 1.00000
  H2 H 0.80420 0.75970 0.04450 1.00000
  H3 H 0.83639 0.37162 0.46477 1.00000
  H4 H 0.41001 0.87081 0.53920 1.00000
  H5 H 0.28480 0.24030 0.04450 1.00000
  H6 H 0.09314 0.62838 0.46477 1.00000
  H7 H 0.81851 0.00000 0.81851 1.00000
  Os1 Os 0.14796 0.10990 0.03807 1.00000
  Os2 Os 0.92817 0.89010 0.03807 1.00000
Get direct link